Compound Detail
CHEMBL491679
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Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CC(F)(F)C2)c2ccccc2)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL491679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFYQWWODHOSYDK-IAFNJVLHSA-N |
| Parent Compound | CHEMBL489513 |
| Active Moiety | CHEMBL489513 |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
5.03
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.58
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 1.3 | nM | 8.89 | Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells a... | 19185490 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2300.0 | nM | 5.64 | Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells | 19185490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19185490 | 10.1016/j.bmcl.2009.01.008 | No relevant target | 1 |
| 19185490 | 10.1016/j.bmcl.2009.01.008 | Liver microsomes | 1 |
| 19185490 | 10.1016/j.bmcl.2009.01.008 | C-C chemokine receptor type 5 | 1 |
| 19185490 | 10.1016/j.bmcl.2009.01.008 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine